2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C11H11N5OS — CID 135418361

IUPAC2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(Cc3ccsc3)c(N)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H11N5OS/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7/h1-2,4,14H,3,12H2,(H3,13,15,16,17)
InChIKeyQQMYLWYFXGDKRG-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.07
Rot. Bonds2

About 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135418361) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135418361
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(Cc3ccsc3)c(N)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H11N5OS/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7/h1-2,4,14H,3,12H2,(H3,13,15,16,17)
InChIKeyQQMYLWYFXGDKRG-UHFFFAOYSA-N
XLogP1.07
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135418361) is 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2c(Cc3ccsc3)c(N)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is QQMYLWYFXGDKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7/h1-2,4,14H,3,12H2,(H3,13,15,16,17).
What are the key properties of 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 261.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135418361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).